[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate

C22H22O6 — CID 11100996

IUPAC[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate
SMILESCOc1ccc(O[C@@H]2C=C[C@H]3O[C@H]([C@@H](C)OC(=O)c4ccccc4)[C@@H]2O3)cc1
InChIInChI=1S/C22H22O6/c1-14(25-22(23)15-6-4-3-5-7-15)20-21-18(12-13-19(27-20)28-21)26-17-10-8-16(24-2)9-11-17/h3-14,18-21H,1-2H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyDAUZJGTYZRXAIP-LNCSSOGTSA-N
MW382.41 g/mol
LogP3.37
Rot. Bonds6

About [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate

[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate (PubChem CID 11100996) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate
PubChem CID11100996
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate
SMILESCOc1ccc(O[C@@H]2C=C[C@H]3O[C@H]([C@@H](C)OC(=O)c4ccccc4)[C@@H]2O3)cc1
InChIInChI=1S/C22H22O6/c1-14(25-22(23)15-6-4-3-5-7-15)20-21-18(12-13-19(27-20)28-21)26-17-10-8-16(24-2)9-11-17/h3-14,18-21H,1-2H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyDAUZJGTYZRXAIP-LNCSSOGTSA-N
XLogP3.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate with MolForge

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Related Compounds

[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
CID 138108810
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
CID 68986736
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
CID 90347964
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
anisole;methyl 4-methoxybenzoate
CID 158093995
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate (CID 11100996) is [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate is COc1ccc(O[C@@H]2C=C[C@H]3O[C@H]([C@@H](C)OC(=O)c4ccccc4)[C@@H]2O3)cc1.
What is the InChIKey of [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate?
The InChIKey is DAUZJGTYZRXAIP-LNCSSOGTSA-N. The full InChI is InChI=1S/C22H22O6/c1-14(25-22(23)15-6-4-3-5-7-15)20-21-18(12-13-19(27-20)28-21)26-17-10-8-16(24-2)9-11-17/h3-14,18-21H,1-2H3/t14-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate?
[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate has a molecular weight of 382.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate is sourced from PubChem (CID 11100996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).